Vibrational spectra and force field of terephtalonitrile |
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| Institution: | 1. Department of Genetics, Laboratory of Molecular Genetics and Cytogenetics, Institute of Biological Sciences, Federal University of Goiás, Goiânia, Goiás 74690-900, Brazil;2. Department of Chemistry, Federal Institute of Education, Science and Technology of Goiás, Goiânia, Goiás 74055-110, Brazil;3. Department of Chemistry, Federal University of São Carlos, São Carlos, SP 13565-905, Brazil;4. Department of Microbiology, Laboratory of DNA Repair, Institute of Biomedical Sciences, University of São Paulo – USP, São Paulo, SP 05508-900, Brazil;5. Department of Physiological Sciences, Institute of Biological Sciences, Federal University of Goiás - UFG, Goiânia, GO 74690-900, Brazil;6. Departament of Biomedicine, Pontifical Catholic University of Goiás, Goiânia, GO, Brazil;7. Department of Morphology, Institute of Biological Sciences, Federal University of Goiás, Goiânia, GO 74690-900, Brazil;8. Coordination of Science and Technology, Federal University of Maranhão, São Luís, MA 65080-805, Brazil;9. Department of Radiation Medicine, University of Kentucky, Lexington, KY 40536, United States of America;10. L. P. Markey Cancer Center, University of Kentucky, Lexington, KY 40536, United States of America |
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| Abstract: | The IR and Raman spectra of the two molecules terephtalonitrile and terephtalonitrile-15N were recorded to permit the general assignment of the vibrational bands observed, in agreement with a D2h symmetry for these molecules. The general quadratic force field was calculated by the semi-empirical MINDO/3 method from an optimized geometry obtained by the same method. The resulting force field was refined by employing the experimental vibrational frequency data of the two molecules and those of terephtalonitrile-d4. The final differences between the calculated end experimentally observed frequencies for B2g and B3u terephtalonitrile species were within the range ± 0.1 cm−1. |
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